CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-44.242674
Energy at 298.15K	-44.255586
Nuclear repulsion energy	132.909295

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3022	30.41
2	A'	3278	2955	111.05
3	A'	3242	2922	76.31
4	A'	3231	2912	71.40
5	A'	3226	2908	46.81
6	A'	3208	2891	30.82
7	A'	3194	2879	81.06
8	A'	1649	1486	8.02
9	A'	1638	1476	0.03
10	A'	1633	1472	2.89
11	A'	1625	1465	1.56
12	A'	1616	1457	11.62
13	A'	1558	1405	3.22
14	A'	1535	1384	3.79
15	A'	1501	1353	7.14
16	A'	1472	1327	13.83
17	A'	1392	1255	29.07
18	A'	1223	1103	4.42
19	A'	1153	1040	1.77
20	A'	1108	999	3.26
21	A'	1076	970	5.26
22	A'	972	876	1.04
23	A'	781	704	12.30
24	A'	732	660	3.40
25	A'	443	400	0.49
26	A'	329	297	1.66
27	A'	239	216	0.00
28	A'	120	108	1.52
29	A"	3342	3012	47.42
30	A"	3316	2989	140.35
31	A"	3286	2962	132.95
32	A"	3271	2948	0.73
33	A"	3239	2919	9.37
34	A"	1635	1473	8.77
35	A"	1607	1448	11.21
36	A"	1444	1301	0.12
37	A"	1420	1280	0.44
38	A"	1339	1207	0.20
39	A"	1177	1061	0.51
40	A"	1073	967	4.77
41	A"	1010	911	1.46
42	A"	863	778	0.21
43	A"	798	719	5.52
44	A"	250	226	0.03
45	A"	160	144	0.58
46	A"	130	117	0.04
47	A"	95	86	1.31
48	A"	54	48	1.27

Unscaled Zero Point Vibrational Energy (zpe) 38015.3 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 34267.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-31G

A	B	C
0.35963	0.03042	0.02880

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.570	-2.939	0.000
C2	-1.508	-1.394	0.000
C3	1.533	3.117	0.000
S4	1.790	1.262	0.000
C5	0.000	0.673	0.000
C6	-0.053	-0.867	0.000
H7	2.519	3.571	0.000
H8	-2.602	-3.292	0.000
H9	-1.075	-3.349	0.882
H10	-1.075	-3.349	-0.882
H11	-2.034	-1.009	0.876
H12	-2.034	-1.009	-0.876
H13	0.992	3.422	0.891
H14	0.992	3.422	-0.891
H15	0.472	-1.248	-0.876
H16	0.472	-1.248	0.876
H17	-0.487	1.077	-0.885
H18	-0.487	1.077	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5458	6.8042	5.3790	3.9386	2.5679	7.6869	1.0905	1.0915	1.0915	2.1694	2.1694	6.9154	6.9154	2.7926	2.7926	4.2524	4.2524
C2	1.5458		5.4402	4.2344	2.5591	1.5478	6.3924	2.1903	2.1879	2.1879	1.0923	1.0923	5.4995	5.4995	2.1707	2.1707	2.8165	2.8165
C3	6.8042	5.4402		1.8722	2.8844	4.2877	1.0850	7.6266	7.0274	7.0274	5.5244	5.5244	1.0861	1.0861	4.5763	4.5763	3.0040	3.0040
S4	5.3790	4.2344	1.8722		1.8839	2.8156	2.4208	6.3263	5.4995	5.4995	4.5332	4.5332	2.4690	2.4690	2.9670	2.9670	2.4497	2.4497
C5	3.9386	2.5591	2.8844	1.8839		1.5413	3.8389	4.7426	4.2559	4.2559	2.7818	2.7818	3.0553	3.0553	2.1639	2.1639	1.0878	1.0878
C6	2.5679	1.5478	4.2877	2.8156	1.5413		5.1288	3.5181	2.8254	2.8254	2.1713	2.1713	4.5038	4.5038	1.0904	1.0904	2.1798	2.1798
H7	7.6869	6.3924	1.0850	2.4208	3.8389	5.1288		8.5622	7.8467	7.8467	6.5172	6.5172	1.7736	1.7736	5.3078	5.3078	4.0044	4.0044
H8	1.0905	2.1903	7.6266	6.3263	4.7426	3.5181	8.5622		1.7642	1.7642	2.5100	2.5100	7.6676	7.6676	3.7942	3.7942	4.9338	4.9338
H9	1.0915	2.1879	7.0274	5.4995	4.2559	2.8254	7.8467	1.7642		1.7638	2.5289	3.0800	7.0799	7.2985	3.1465	2.6094	4.8019	4.4651
H10	1.0915	2.1879	7.0274	5.4995	4.2559	2.8254	7.8467	1.7642	1.7638		3.0800	2.5289	7.2985	7.0799	2.6094	3.1465	4.4651	4.8019
H11	2.1694	1.0923	5.5244	4.5332	2.7818	2.1713	6.5172	2.5100	2.5289	3.0800		1.7526	5.3666	5.6501	3.0681	2.5181	3.1383	2.5976
H12	2.1694	1.0923	5.5244	4.5332	2.7818	2.1713	6.5172	2.5100	3.0800	2.5289	1.7526		5.6501	5.3666	2.5181	3.0681	2.5976	3.1383
H13	6.9154	5.4995	1.0861	2.4690	3.0553	4.5038	1.7736	7.6676	7.0799	7.2985	5.3666	5.6501		1.7817	5.0204	4.6991	3.2927	2.7729
H14	6.9154	5.4995	1.0861	2.4690	3.0553	4.5038	1.7736	7.6676	7.2985	7.0799	5.6501	5.3666	1.7817		4.6991	5.0204	2.7729	3.2927
H15	2.7926	2.1707	4.5763	2.9670	2.1639	1.0904	5.3078	3.7942	3.1465	2.6094	3.0681	2.5181	5.0204	4.6991		1.7528	2.5154	3.0707
H16	2.7926	2.1707	4.5763	2.9670	2.1639	1.0904	5.3078	3.7942	2.6094	3.1465	2.5181	3.0681	4.6991	5.0204	1.7528		3.0707	2.5154
H17	4.2524	2.8165	3.0040	2.4497	1.0878	2.1798	4.0044	4.9338	4.8019	4.4651	3.1383	2.5976	3.2927	2.7729	2.5154	3.0707		1.7696
H18	4.2524	2.8165	3.0040	2.4497	1.0878	2.1798	4.0044	4.9338	4.4651	4.8019	2.5976	3.1383	2.7729	3.2927	3.0707	2.5154	1.7696

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.210	C1	C2	H11	109.436
C1	C2	H12	109.436	C2	C1	H8	111.191
C2	C1	H9	110.942	C2	C1	H10	110.942
C2	C6	C5	111.879	C2	C6	H15	109.507
C2	C6	H16	109.507	C3	S4	C5	100.335
S4	C3	H7	106.856	S4	C3	H13	110.309
S4	C3	H14	110.309	S4	C5	C6	110.173
S4	C5	H17	108.029	S4	C5	H18	108.029
C5	C6	H15	109.426	C5	C6	H16	109.426
C6	C2	H11	109.454	C6	C2	H12	109.454
C6	C5	H17	110.832	C6	C5	H18	110.832
H7	C3	H13	109.546	H7	C3	H14	109.546
H8	C1	H9	107.911	H8	C1	H10	107.911
H9	C1	H10	107.799	H11	C2	H12	106.696
H13	C3	H14	110.212	H15	C6	H16	106.971
H17	C5	H18	108.853

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.096
3	C	-0.482
4	S	0.100
5	C	-0.420
6	C	-0.124
7	H	0.167
8	H	0.128
9	H	0.090
10	H	0.090
11	H	0.066
12	H	0.066
13	H	0.142
14	H	0.142
15	H	0.087
16	H	0.087
17	H	0.123
18	H	0.123

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.055	0.876	0.000	2.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.844	0.661	0.000
y	0.661	-41.511	0.000
z	0.000	0.000	-47.564

Traceless
	x	y	z
x	-7.307	0.661	0.000
y	0.661	8.193	0.000
z	0.000	0.000	-0.887

Polar
3z²-r²	-1.774
x²-y²	-10.333
xy	0.661
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.599	2.032	0.000
y	2.032	12.582	0.000
z	0.000	0.000	7.152

<r²> (average value of r²) Å²

<r²>	283.762
(<r²>)^1/2	16.845

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: HF/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12S (Butane, 1-(methylthio)-)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)